2,2-difluoro-5,11-diiodo-8-(4-iodophenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C19H16BF2I3N2 — CID 46884131

About 2,2-difluoro-5,11-diiodo-8-(4-iodophenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

2,2-difluoro-5,11-diiodo-8-(4-iodophenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 46884131) has the molecular formula C19H16BF2I3N2 and a molecular weight of 701.87 g/mol. Its IUPAC name is 2,2-difluoro-5,11-diiodo-8-(4-iodophenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

• Compound Name: 2,2-difluoro-5,11-diiodo-8-(4-iodophenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
• PubChem CID: 46884131
• Molecular Formula: C19H16BF2I3N2
• Molecular Weight: 701.87 g/mol
• Exact Mass: 701.85
• IUPAC Name: 2,2-difluoro-5,11-diiodo-8-(4-iodophenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
• SMILES: CC1=C(I)C(C)=[N+]2C1=C(c1ccc(I)cc1)c1c(C)c(I)c(C)n1[B-]2(F)F
• InChI: InChI=1S/C19H16BF2I3N2/c1-9-16(24)11(3)26-18(9)15(13-5-7-14(23)8-6-13)19-10(2)17(25)12(4)27(19)20(26,21)22/h5-8H,1-4H3
• InChIKey: KMSLZMUGKMEHHI-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 7.94 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.87
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-5,11-diiodo-8-(4-iodophenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?

The IUPAC name of 2,2-difluoro-5,11-diiodo-8-(4-iodophenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 46884131) is 2,2-difluoro-5,11-diiodo-8-(4-iodophenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

What is the SMILES notation for 2,2-difluoro-5,11-diiodo-8-(4-iodophenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?

The canonical SMILES for 2,2-difluoro-5,11-diiodo-8-(4-iodophenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is CC1=C(I)C(C)=[N+]2C1=C(c1ccc(I)cc1)c1c(C)c(I)c(C)n1[B-]2(F)F.

What is the InChIKey of 2,2-difluoro-5,11-diiodo-8-(4-iodophenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?

The InChIKey is KMSLZMUGKMEHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BF2I3N2/c1-9-16(24)11(3)26-18(9)15(13-5-7-14(23)8-6-13)19-10(2)17(25)12(4)27(19)20(26,21)22/h5-8H,1-4H3.

What are the key properties of 2,2-difluoro-5,11-diiodo-8-(4-iodophenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?

2,2-difluoro-5,11-diiodo-8-(4-iodophenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 701.87 g/mol, XLogP of 6.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-5,11-diiodo-8-(4-iodophenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 46884131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).